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BioLiP

PDB CCD ID: JMM
Number of entries in BioLiP: 19
Chemical formula: C13 H16 N2 O3
InChI: InChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2
InChIKey: SMBREKYBPARCFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3
ACDLabs 12.01C3N(C(=O)C1CC1)CCN(C(c2ccco2)=O)C3
OpenEye OEToolkits 2.0.6c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3
Name:[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
ChEMBL: CHEMBL1330545
ZINC: ZINC000000970783
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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